5-[[4,5-dihydroxy-5-(4-nitrophenyl)pentan-2-yl]-sulfinatoamino]-7-phenylisoquinoline

C26H24N3O6S- — CID 90937322

IUPAC5-[[4,5-dihydroxy-5-(4-nitrophenyl)pentan-2-yl]-sulfinatoamino]-7-phenylisoquinoline
SMILESCC(CC(O)C(O)c1ccc([N+](=O)[O-])cc1)N(c1cc(-c2ccccc2)cc2cnccc12)S(=O)[O-]
InChIInChI=1S/C26H25N3O6S/c1-17(13-25(30)26(31)19-7-9-22(10-8-19)29(32)33)28(36(34)35)24-15-20(18-5-3-2-4-6-18)14-21-16-27-12-11-23(21)24/h2-12,14-17,25-26,30-31H,13H2,1H3,(H,34,35)/p-1
InChIKeyQOZBTMWKTPYEPG-UHFFFAOYSA-M
MW506.56 g/mol
LogP4.28
Rot. Bonds9

About 5-[[4,5-dihydroxy-5-(4-nitrophenyl)pentan-2-yl]-sulfinatoamino]-7-phenylisoquinoline

5-[[4,5-dihydroxy-5-(4-nitrophenyl)pentan-2-yl]-sulfinatoamino]-7-phenylisoquinoline (PubChem CID 90937322) has the molecular formula C26H24N3O6S- and a molecular weight of 506.56 g/mol. Its IUPAC name is 5-[[4,5-dihydroxy-5-(4-nitrophenyl)pentan-2-yl]-sulfinatoamino]-7-phenylisoquinoline.

Molecular Properties

Compound Name5-[[4,5-dihydroxy-5-(4-nitrophenyl)pentan-2-yl]-sulfinatoamino]-7-phenylisoquinoline
PubChem CID90937322
Molecular FormulaC26H24N3O6S-
Molecular Weight506.56 g/mol
Exact Mass506.14
IUPAC Name5-[[4,5-dihydroxy-5-(4-nitrophenyl)pentan-2-yl]-sulfinatoamino]-7-phenylisoquinoline
SMILESCC(CC(O)C(O)c1ccc([N+](=O)[O-])cc1)N(c1cc(-c2ccccc2)cc2cnccc12)S(=O)[O-]
InChIInChI=1S/C26H25N3O6S/c1-17(13-25(30)26(31)19-7-9-22(10-8-19)29(32)33)28(36(34)35)24-15-20(18-5-3-2-4-6-18)14-21-16-27-12-11-23(21)24/h2-12,14-17,25-26,30-31H,13H2,1H3,(H,34,35)/p-1
InChIKeyQOZBTMWKTPYEPG-UHFFFAOYSA-M
XLogP4.28
TPSA139.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

5-[2-[(2-methylpropan-2-yl)oxycarbonyl-[3-(4-nitrophenyl)propyl]amino]ethyl-sulfinatoamino]-7-pyridin-3-ylisoquinoline
CID 69313553
tert-butyl N-[(E)-3-(4-nitrophenyl)prop-2-enyl]-N-[2-[(7-phenylisoquinolin-5-yl)sulfonylamino]ethyl]carbamate
CID 69310839
(1S,2S,3S)-3-chloro-2-methyl-1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 101391114
1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874192
isoquinoline;nitrobenzene
CID 71001865
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
(2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal
CID 11858496
(1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one
CID 102413236
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
1-[1-(benzenesulfonyl)ethyl]-4-nitrobenzene
CID 4570430
N-[2-[3-(2-chloro-4-nitrophenyl)propylamino]ethyl]-7-phenylisoquinoline-5-sulfonamide
CID 91596036

Frequently Asked Questions

What is the IUPAC name of 5-[[4,5-dihydroxy-5-(4-nitrophenyl)pentan-2-yl]-sulfinatoamino]-7-phenylisoquinoline?
The IUPAC name of 5-[[4,5-dihydroxy-5-(4-nitrophenyl)pentan-2-yl]-sulfinatoamino]-7-phenylisoquinoline (CID 90937322) is 5-[[4,5-dihydroxy-5-(4-nitrophenyl)pentan-2-yl]-sulfinatoamino]-7-phenylisoquinoline.
What is the SMILES notation for 5-[[4,5-dihydroxy-5-(4-nitrophenyl)pentan-2-yl]-sulfinatoamino]-7-phenylisoquinoline?
The canonical SMILES for 5-[[4,5-dihydroxy-5-(4-nitrophenyl)pentan-2-yl]-sulfinatoamino]-7-phenylisoquinoline is CC(CC(O)C(O)c1ccc([N+](=O)[O-])cc1)N(c1cc(-c2ccccc2)cc2cnccc12)S(=O)[O-].
What is the InChIKey of 5-[[4,5-dihydroxy-5-(4-nitrophenyl)pentan-2-yl]-sulfinatoamino]-7-phenylisoquinoline?
The InChIKey is QOZBTMWKTPYEPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25N3O6S/c1-17(13-25(30)26(31)19-7-9-22(10-8-19)29(32)33)28(36(34)35)24-15-20(18-5-3-2-4-6-18)14-21-16-27-12-11-23(21)24/h2-12,14-17,25-26,30-31H,13H2,1H3,(H,34,35)/p-1.
What are the key properties of 5-[[4,5-dihydroxy-5-(4-nitrophenyl)pentan-2-yl]-sulfinatoamino]-7-phenylisoquinoline?
5-[[4,5-dihydroxy-5-(4-nitrophenyl)pentan-2-yl]-sulfinatoamino]-7-phenylisoquinoline has a molecular weight of 506.56 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,5-dihydroxy-5-(4-nitrophenyl)pentan-2-yl]-sulfinatoamino]-7-phenylisoquinoline is sourced from PubChem (CID 90937322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).